mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3 values | is_li_containing bool 2 classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2 classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4 values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
tar:NOMAD_DInWMpa_-NcNgUhFTwFQKW_epFlD | [
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} | 225 | KSc2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361164 | [
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"alpha": 90,
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} | 225 | ThSc2Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361175 | [
"Sc",
"Eu",
"Tl"
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"alpha": 90,
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} | 225 | EuSc2Tl | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361190 | [
"Sc",
"Nd",
"Au"
] | [
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"alpha": 90,
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} | 225 | NdSc2Au | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361206 | [
"Sc",
"Mn",
"Rh"
] | [
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21,
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21,
21,
21,
21,
21,
25,
25,
25,
25,
45,
45,
45,
45
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | Sc2MnRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361222 | [
"Li",
"B",
"Sc"
] | [
3,
3,
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3,
21,
21,
21,
21,
21,
21,
21,
21,
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5,
5,
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | LiSc2B | general_inorganic | true | 4 | null | null | null | null | [
"li"
] | external_cif_tar |
tar:OQMD_361240 | [
"Sc",
"Zn",
"Nd"
] | [
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60,
60,
60,
21,
21,
21,
21,
21,
21,
21,
21,
30,
30,
30,
30
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | NdSc2Zn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361255 | [
"Al",
"Sc",
"Sb"
] | [
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21,
21,
21,
21,
21,
21,
21,
13,
13,
13,
13,
51,
51,
51,
51
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | Sc2AlSb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361273 | [
"Sc",
"Cr",
"Ho"
] | [
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67,
67,
67,
21,
21,
21,
21,
21,
21,
21,
21,
24,
24,
24,
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | HoSc2Cr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361305 | [
"Be",
"Mg",
"Sc"
] | [
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12,
12,
12,
21,
21,
21,
21,
21,
21,
21,
21,
4,
4,
4,
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | MgSc2Be | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361320 | [
"B",
"Sc",
"Pr"
] | [
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59,
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59,
21,
21,
21,
21,
21,
21,
21,
21,
5,
5,
5,
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | PrSc2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361335 | [
"Sc",
"Ge",
"Ir"
] | [
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21,
21,
21,
21,
21,
21,
21,
32,
32,
32,
32,
77,
77,
77,
77
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sc2GeIr | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361348 | [
"Be",
"Sc",
"Er"
] | [
68,
68,
68,
68,
21,
21,
21,
21,
21,
21,
21,
21,
4,
4,
4,
4
] | 16 | 3 | [
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] | {
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"alpha": 90,
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"gamma": 90
} | 225 | ErSc2Be | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361363 | [
"Sc",
"Rh",
"Pb"
] | [
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21,
21,
21,
21,
21,
21,
21,
45,
45,
45,
45,
82,
82,
82,
82
] | 16 | 3 | [
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] | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sc2RhPb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361377 | [
"B",
"Sc",
"Fe"
] | [
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21,
21,
21,
21,
21,
21,
21,
26,
26,
26,
26,
5,
5,
5,
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] | 16 | 3 | [
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"alpha": 90,
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} | 225 | Sc2FeB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361398 | [
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"Sc",
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21,
21,
21,
21,
21,
21,
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} | 225 | MgSc2Re | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361413 | [
"Sc",
"In",
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21,
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49,
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} | 225 | Sc2InTe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361429 | [
"Sc",
"V",
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21,
21,
21,
21,
23,
23,
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32,
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} | 225 | Sc2VGe | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361442 | [
"Sc",
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90,
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90,
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21,
21,
21,
21,
21,
21,
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76,
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} | 225 | ThSc2Os | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361456 | [
"Ca",
"Sc",
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21,
21,
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21,
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21,
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} | 225 | CaSc2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361478 | [
"Sc",
"Pt",
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21,
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21,
21,
21,
21,
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78,
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79,
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"alpha": 90,
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} | 225 | Sc2PtAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361489 | [
"Sc",
"Y",
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39,
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21,
21,
21,
21,
21,
21,
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44,
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"alpha": 90,
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} | 225 | YSc2Ru | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361506 | [
"Sc",
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"Y"
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39,
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21,
21,
21,
21,
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21,
21,
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"alpha": 90,
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} | 225 | YSc2Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361522 | [
"Mg",
"Sc",
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] | [
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37,
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12,
12,
12,
12,
21,
21,
21,
21,
21,
21,
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"alpha": 90,
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} | 225 | RbMgSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361540 | [
"B",
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21,
21,
21,
21,
21,
21,
21,
21,
5,
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"alpha": 90,
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} | 225 | LuSc2B | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361557 | [
"Mg",
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12,
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12,
21,
21,
21,
21,
21,
21,
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} | 225 | YMgSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361573 | [
"Sc",
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63,
63,
63,
21,
21,
21,
21,
21,
21,
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} | 225 | SrEuSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361591 | [
"Sc",
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66,
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94,
94,
94,
94,
21,
21,
21,
21,
21,
21,
21,
21
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} | 225 | DyPuSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_361606 | [
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11,
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21,
21,
21,
21,
21,
21,
21,
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77,
77,
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] | {
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"alpha": 90,
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} | 225 | NaSc2Ir | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:NOMAD_wAQYIdG_iOyAgKUwo3ZsOa76BnPp | [
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tar:OQMD_361631 | [
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tar:OQMD_361648 | [
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tar:OQMD_361682 | [
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tar:OQMD_361694 | [
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tar:OQMD_361710 | [
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tar:OQMD_361720 | [
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tar:OQMD_361736 | [
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tar:OQMD_361751 | [
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tar:OQMD_361762 | [
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tar:OQMD_361777 | [
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tar:OQMD_361794 | [
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tar:OQMD_361813 | [
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tar:OQMD_361829 | [
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tar:OQMD_361844 | [
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tar:OQMD_361863 | [
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tar:OQMD_361883 | [
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tar:OQMD_361896 | [
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tar:OQMD_361910 | [
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tar:OQMD_361925 | [
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tar:OQMD_361940 | [
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tar:OQMD_361955 | [
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tar:OQMD_361984 | [
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tar:OQMD_362019 | [
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tar:OQMD_362034 | [
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tar:OQMD_362048 | [
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tar:OQMD_362082 | [
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tar:OQMD_362105 | [
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tar:OQMD_362134 | [
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] | {
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"alpha": 90,
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} | 225 | Sc2TlCu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362153 | [
"Sc",
"Ge",
"Yb"
] | [
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70,
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70,
21,
21,
21,
21,
21,
21,
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32,
32,
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} | 225 | YbSc2Ge | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362170 | [
"Sc",
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21,
21,
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21,
21,
21,
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} | 225 | SrSc2Sn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362184 | [
"Sc",
"Tc",
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21,
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21,
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"alpha": 90,
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} | 225 | HfSc2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362202 | [
"Sc",
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"alpha": 90,
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} | 225 | HfSc2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362215 | [
"Sc",
"Sr",
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21,
21,
21,
21,
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21,
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"alpha": 90,
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} | 225 | SrSc2Mo | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362231 | [
"B",
"Sc",
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21,
21,
21,
21,
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31,
31,
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5,
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"alpha": 90,
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} | 225 | Sc2GaB | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362246 | [
"K",
"Sc",
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19,
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93,
93,
93,
21,
21,
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21,
21,
21,
21,
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"alpha": 90,
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} | 225 | KNpSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362262 | [
"Sc",
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93,
93,
93,
93,
21,
21,
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21,
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21,
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"alpha": 90,
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} | 225 | SrNpSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362279 | [
"Sc",
"Nd",
"Hg"
] | [
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60,
21,
21,
21,
21,
21,
21,
21,
21,
80,
80,
80,
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} | 225 | NdSc2Hg | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362296 | [
"Sc",
"Nb",
"Cd"
] | [
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21,
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21,
21,
21,
21,
21,
41,
41,
41,
41,
48,
48,
48,
48
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"alpha": 90,
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} | 225 | Sc2NbCd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362309 | [
"Sc",
"Sn",
"Ta"
] | [
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21,
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21,
21,
21,
21,
73,
73,
73,
73,
50,
50,
50,
50
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"alpha": 90,
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} | 225 | Sc2TaSn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362323 | [
"Mg",
"Sc",
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21,
21,
21,
21,
21,
21,
21,
21,
51,
51,
51,
51
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"alpha": 90,
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} | 225 | MgSc2Sb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362337 | [
"Sc",
"Cu",
"Ac"
] | [
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89,
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21,
21,
21,
21,
21,
21,
21,
21,
29,
29,
29,
29
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] | {
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"alpha": 90,
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} | 225 | AcSc2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362351 | [
"K",
"Sc",
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] | [
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19,
37,
37,
37,
37,
21,
21,
21,
21,
21,
21,
21,
21
] | 16 | 3 | [
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] | {
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"alpha": 90,
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} | 225 | KRbSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362365 | [
"Sc",
"Ti",
"U"
] | [
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21,
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21,
21,
21,
21,
21,
92,
92,
92,
92,
22,
22,
22,
22
] | 16 | 3 | [
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"alpha": 90,
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} | 225 | Sc2UTi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362395 | [
"Sc",
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tar:OQMD_362410 | [
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tar:OQMD_362425 | [
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tar:OQMD_362440 | [
"Sc",
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21,
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} | 225 | CsAcSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362456 | [
"Sc",
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21,
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30,
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} | 225 | Sc2ZnBi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362473 | [
"Sc",
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21,
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"alpha": 90,
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} | 225 | LuSc2Tc | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362488 | [
"Sc",
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21,
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21,
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21,
21,
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24,
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28,
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} | 225 | Sc2CrNi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362504 | [
"Sc",
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21,
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} | 225 | CeSc2Cd | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362519 | [
"Sc",
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} | 225 | PrSc2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362535 | [
"Sc",
"Hf",
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72,
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21,
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"alpha": 90,
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} | 225 | AcHfSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362554 | [
"Sc",
"Bi",
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21,
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21,
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21,
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83,
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tar:OQMD_362571 | [
"Sc",
"Ti",
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21,
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21,
22,
22,
22,
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83,
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} | 225 | Sc2TiBi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362587 | [
"Sc",
"La",
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21,
21,
21,
21,
21,
21,
74,
74,
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} | 225 | LaSc2W | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362603 | [
"Al",
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21,
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21,
21,
21,
21,
13,
13,
13,
13
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} | 225 | TmSc2Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362628 | [
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45,
45
] | 16 | 3 | [
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sc2GaRh | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362641 | [
"B",
"Sc",
"Pt"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
5,
5,
5,
5,
78,
78,
78,
78
] | 16 | 3 | [
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[
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[
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] | {
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"c": 6.369711875915527,
"alpha": 90,
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} | 225 | Sc2BPt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362655 | [
"Sc",
"Mn",
"Nd"
] | [
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60,
60,
60,
21,
21,
21,
21,
21,
21,
21,
21,
25,
25,
25,
25
] | 16 | 3 | [
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[
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[
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[
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[
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] | {
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"alpha": 90,
"beta": 90,
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} | 225 | NdSc2Mn | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362670 | [
"Sc",
"Tb",
"Pt"
] | [
65,
65,
65,
65,
21,
21,
21,
21,
21,
21,
21,
21,
78,
78,
78,
78
] | 16 | 3 | [
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0,
0,
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[
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[
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] | {
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"b": 6.87932014465332,
"c": 6.87932014465332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | TbSc2Pt | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362682 | [
"Sc",
"Tb",
"Bi"
] | [
65,
65,
65,
65,
21,
21,
21,
21,
21,
21,
21,
21,
83,
83,
83,
83
] | 16 | 3 | [
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[
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] | {
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"alpha": 90,
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} | 225 | TbSc2Bi | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362693 | [
"Sc",
"Te",
"Pr"
] | [
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59,
59,
59,
21,
21,
21,
21,
21,
21,
21,
21,
52,
52,
52,
52
] | 16 | 3 | [
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] | {
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"b": 7.227662086486816,
"c": 7.227662086486816,
"alpha": 90,
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"gamma": 90
} | 225 | PrSc2Te | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362706 | [
"Sc",
"Nb",
"Au"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
41,
41,
41,
41,
79,
79,
79,
79
] | 16 | 3 | [
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[
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[
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[
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[
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],
[
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[
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[
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[
0,
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0
],
[
0.5,
0,
0
],
[
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0.5
]
] | {
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"c": 6.71562385559082,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | Sc2NbAu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362719 | [
"Ca",
"Sc",
"As"
] | [
20,
20,
20,
20,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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[
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[
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[
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[
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[
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[
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0
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[
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]
] | {
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"b": 7.0664801597595215,
"c": 7.0664801597595215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | CaSc2As | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362736 | [
"Sc",
"Cu",
"Rb"
] | [
37,
37,
37,
37,
21,
21,
21,
21,
21,
21,
21,
21,
29,
29,
29,
29
] | 16 | 3 | [
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0,
0,
0
],
[
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[
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0.5
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[
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[
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[
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[
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[
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[
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[
0.5,
0,
0
],
[
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0.5
]
] | {
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"b": 7.168638229370117,
"c": 7.168638229370117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | RbSc2Cu | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362751 | [
"Sc",
"Nd",
"Eu"
] | [
60,
60,
60,
60,
63,
63,
63,
63,
21,
21,
21,
21,
21,
21,
21,
21
] | 16 | 3 | [
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[
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[
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[
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[
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[
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],
[
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]
] | {
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"c": 7.6912078857421875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | NdEuSc2 | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362764 | [
"Sc",
"Pb",
"Th"
] | [
90,
90,
90,
90,
21,
21,
21,
21,
21,
21,
21,
21,
82,
82,
82,
82
] | 16 | 3 | [
[
0,
0,
0
],
[
0,
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[
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0,
0.5
],
[
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[
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],
[
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[
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[
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[
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[
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],
[
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[
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0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
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"b": 7.391349792480469,
"c": 7.391349792480469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ThSc2Pb | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
tar:OQMD_362783 | [
"Al",
"Sc",
"Zr"
] | [
40,
40,
40,
40,
21,
21,
21,
21,
21,
21,
21,
21,
13,
13,
13,
13
] | 16 | 3 | [
[
0,
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0
],
[
0,
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0.5
],
[
0.5,
0,
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],
[
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0
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],
[
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[
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[
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[
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[
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[
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[
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[
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],
[
0,
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0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
]
] | {
"a": 7.000909805297852,
"b": 7.000909805297852,
"c": 7.000909805297852,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 225 | ZrSc2Al | general_inorganic | false | null | null | null | null | null | null | external_cif_tar |
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